1-fluoro-4-methoxy-2-methyl-5-nitrobenzene

• ChemBase ID: 53748
• Molecular Formular: C8H8FNO3
• Molecular Mass: 185.1524232
• Monoisotopic Mass: 185.04882134
• SMILES: c1([N+](=O)[O-])cc(c(cc1OC)C)F
• Canonical SMILES: COc1cc(C)c(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C8H8FNO3/c1-5-3-8(13-2)7(10(11)12)4-6(5)9/h3-4H,1-2H3
• InChIKey: ZDFSGAVCCAHLHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
• IUPAC Traditional name: 1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
• Synonyms: 1-Fluoro-4-methoxy-2-methyl-5-nitrobenzene

Database IDs

• MDL Number: MFCD18157656
• PubChem SID: 162058511
• PubChem CID: 10583662

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4116821
• LogD (pH = 7.4): 2.4116821
• Log P: 2.4116821
• Molar Refractivity: 45.1035 cm^3
• Polarizability: 16.291548 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81 °C; 79-81°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%